ergo
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#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include <vector>
#include "integrals_1el_potential.h"
#include "integrals_2el.h"
#include "memorymanag.h"
#include "dft_common.h"
#include "grid_reader.h"
#include "xc_matrix_sparse.h"
#include "matrix_utilities.h"
#include "config.h"
Functions | |
static void | calculation_shared (const IntegralInfo &ii, const Molecule &mol, const char *funcName, int blSize, int blFactor, symmMatrix &xcMat, ergo_real *energy, std::vector< int > &permutationHML, bool useHiCu) |
static bool | small_calculation_core (const IntegralInfo &ii, const char *functionalName, const long double(*xcRef)[2], long double xcERef, bool useHiCu) |
static bool | small_calculation (const IntegralInfo &ii) |
static bool | benchmark_calculation (const IntegralInfo &ii, int sideLength) |
static bool | mol_calculation (const IntegralInfo &ii, const char *fname) |
int | main (int argc, char *argv[]) |
Variables | |
static const bool | PRINT_TIME = false |
Tests the sparse XC matrix construction.
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References Molecule::addAtom(), calculation_shared(), and template_blas_fabs().
Referenced by main().
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References BasisInfoStruct::addBasisfuncsForMolecule(), dft_setfunc(), ERGO_SPREFIX, getMatrixPermutation(), Molecule::getNumberOfElectrons(), getXC_mt(), Dft::GridParams::gridType, BasisInfoStruct::noOfBasisFuncs, prepareMatrixSizesAndBlocks(), PRINT_TIME, and Dft::GridParams::TYPE_HICU.
Referenced by benchmark_calculation(), mol_calculation(), and small_calculation_core().
int main | ( | int | argc, |
char * | argv[] | ||
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References benchmark_calculation(), dft_init(), grid_set_tmpdir(), mol_calculation(), and small_calculation().
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References calculation_shared(), and Molecule::setFromMoleculeFile().
Referenced by main().
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References grid_free_files(), and small_calculation_core().
Referenced by main().
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References Molecule::addAtom(), calculation_shared(), and template_blas_fabs().
Referenced by small_calculation().
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Referenced by calculation_shared().